def dihedral_deviations(self):
# !!!XXX!!! Warning! this works wrong because it is not aware of origin_id!
if (self.n_dihedral_proxies is not None):
dihedral_deltas = geometry_restraints.dihedral_deltas(
sites_cart=self.sites_cart, proxies=self.dihedral_proxies)
d_sq = dihedral_deltas * dihedral_deltas
d_ave = math.sqrt(flex.mean_default(d_sq, 0))
d_max = math.sqrt(flex.max_default(d_sq, 0))
d_min = math.sqrt(flex.min_default(d_sq, 0))
return d_min, d_max, d_ave
def dihedral_deviations(self):
# !!!XXX!!! Warnign! this works wrong because it is not aware of origin_id!
if(self.n_dihedral_proxies is not None):
dihedral_deltas = geometry_restraints.dihedral_deltas(
sites_cart = self.sites_cart,
proxies = self.dihedral_proxies)
d_sq = dihedral_deltas * dihedral_deltas
d_ave = math.sqrt(flex.mean_default(d_sq, 0))
d_max = math.sqrt(flex.max_default(d_sq, 0))
d_min = math.sqrt(flex.min_default(d_sq, 0))
return d_min, d_max, d_ave
def dihedral_deviations(self):
if (self.n_dihedral_proxies is not None):
covalent_dihedrals = self.dihedral_proxies.proxy_select(
origin_id=0)
dihedral_deltas = geometry_restraints.dihedral_deltas(
sites_cart=self.sites_cart, proxies=covalent_dihedrals)
d_sq = dihedral_deltas * dihedral_deltas
d_ave = math.sqrt(flex.mean_default(d_sq, 0))
d_max = math.sqrt(flex.max_default(d_sq, 0))
d_min = math.sqrt(flex.min_default(d_sq, 0))
return d_min, d_max, d_ave